<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000152026</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.4722"
                        y3="1.0217"
                        z3="0.2979"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.4423"
                        y3="-1.0956"
                        z3="-0.2809"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.5436"
                        y3="-1.0548"
                        z3="0.2772"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.5584"
                        y3="1.0992"
                        z3="-0.2888"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.9700"
                        y3="1.3697"
                        z3="-0.3585"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.8492"
                        y3="-0.0277"
                        z3="0.0064"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8022"
                        y3="0.0582"
                        z3="-0.0155"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6408"
                        y3="0.0363"
                        z3="-0.0099"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.8640"
                        y3="-0.7074"
                        z3="0.1863"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8447"
                        y3="0.6370"
                        z3="-0.1667"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.3539"
                        y3="1.1908"
                        z3="0.3111"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3210"
                        y3="-1.1394"
                        z3="-0.3256"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.0536"
                        y3="-1.4036"
                        z3="0.3696"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4294"
                        y3="-0.0062"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7486"
                        y3="1.1696"
                        z3="0.3165"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.7157"
                        y3="-1.1607"
                        z3="-0.3203"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.2176"
                        y3="-0.6646"
                        z3="0.1763"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.1191"
                        y3="0.6774"
                        z3="-0.1759"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.1920"
                        y3="-1.9690"
                        z3="0.5304"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.8426"
                        y3="2.1169"
                        z3="0.5631"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.7955"
                        y3="-2.0526"
                        z3="-0.5934"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.0765"
                        y3="-2.4509"
                        z3="0.6446"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.2717"
                        y3="2.0876"
                        z3="0.5721"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.2128"
                        y3="-2.0935"
                        z3="-0.5742"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.1899"
                        y3="-1.1305"
                        z3="0.2992"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.0228"
                        y3="1.2617"
                        z3="-0.3288"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <formula concise="C 12 H 8 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15399999999988</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8N4O2/c17-16(18)9-5-3-8(4-6-9)11-14-10-2-1-7-13-12(10)15-11/h1-7,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,11,12,15,16,18,8,14,9,7,10,5,3,4,6,1,2/E:(3,4)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s3s4;s7;s3;s4s5s9;s8;s8;s9;s6;s11s14;s12s14;s13;s5s17;s3;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16629.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000152026.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000152026</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 3 4 4 5 5 6 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 6 7 9 19 7 10 10 18 14 8 11 12 10 13 15 20 16 21 17 22 15 16 23 24 18 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2547 1.2549 1.369 1.3684 1.0117 1.3154 1.3723 1.3564 1.3539 1.42 1.4432 1.3944 1.3945 1.3901 1.3905 1.3949 1.0875 1.3949 1.0871 1.3923 1.083 1.3948 1.3948 1.0871 1.0871 1.3909 1.0851 1.0869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">7 7 9 7 10 1 1 2 3 3 4 7 7 11 3 3 10 4 4 5 8 8 15 8 8 16 9 9 17 6 6 15 11 11 14 12 12 14 13 13 18 5 5 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">9 19 19 10 18 2 14 14 4 8 8 11 12 12 10 13 13 5 9 9 15 20 20 16 21 21 17 22 22 15 16 16 14 23 23 14 24 24 18 25 25 17 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">107.5764 126.8677 125.5494 104.7045 114.1313 122.0226 118.9927 118.9847 112.1173 121.8931 125.9896 119.9775 119.9756 120.0469 104.4187 133.6042 121.9771 125.6697 111.1832 123.1472 119.9761 121.197 118.8267 119.9821 121.8847 118.1279 115.5439 122.3932 122.0629 119.994 119.9994 120.0066 119.9972 117.984 122.0188 119.9911 117.9986 122.0101 119.2136 120.3642 120.4222 125.9868 114.3178 119.6954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">9 9 19 19 7 7 19 19 10 10 7 7 18 18 10 10 1 1 2 2 3 3 4 4 7 7 12 12 7 7 11 11 3 3 13 13 3 3 10 10 8 8 20 20 8 8 21 21 9 9 22 22 6 6 16 16 6 6 15 15 13 13 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 7 7 7 9 9 9 9 7 7 10 10 10 10 18 18 14 14 14 14 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">4 8 4 8 10 13 10 13 3 8 5 9 4 9 17 26 15 16 15 16 11 12 11 12 15 20 15 20 16 21 16 21 4 5 4 5 17 22 17 22 14 23 14 23 14 24 14 24 18 25 18 25 11 23 11 23 12 24 12 24 5 26 5 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-0.0016 -179.9877 179.1038 -0.8823 0.0121 -179.9998 -179.1082 0.8799 -0.0098 179.9755 -179.9857 0.0178 179.9934 -0.0105 0.0217 -179.9972 0.0014 -179.9872 179.9769 -0.0118 149.9924 -30.0118 -29.9916 150.0042 179.9998 -0.1901 0.0041 179.8142 -179.9965 -0.8459 -0.0007 179.1498 -0.0188 179.9847 179.9914 -0.0052 -179.9757 0.0132 0.0107 179.9996 0.0015 179.9592 -179.813 0.1446 -0.0082 179.8224 -179.1903 0.6402 -0.0008 179.9916 -179.9897 0.0026 -179.9991 0.045 -0.0105 -179.9663 -179.9975 0.1789 0.0138 -179.8098 -0.0166 -179.9967 179.9911 0.011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">146</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 40872 LenC2= 6622 LenP2D= 22313.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 196 RedAO= T EigKep= 5.46D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 146</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="72">0.00199 0.01026 0.01428 0.01938 0.01995 0.02086 0.02096 0.02157 0.02158 0.02158 0.02160 0.02164 0.02164 0.02175 0.02190 0.02196 0.02205 0.02206 0.02219 0.02238 0.02269 0.04013 0.10536 0.13257 0.15814 0.15999 0.16000 0.16000 0.16015 0.16027 0.16036 0.21937 0.22023 0.22248 0.23261 0.23732 0.24100 0.24908 0.24997 0.25000 0.25003 0.25088 0.25317 0.28374 0.35112 0.35155 0.35161 0.35184 0.35249 0.35453 0.35687 0.39254 0.39932 0.40248 0.42311 0.42623 0.44814 0.45155 0.45727 0.46310 0.46403 0.46635 0.46894 0.47518 0.48182 0.49905 0.50738 0.53292 0.54276 0.62789 0.80529 0.81482</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.78704435D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00093158 0.00000191 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000233 0.00000116 0.00000116</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="136">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="136">2.44054 2.44310 2.66619 2.63500 1.92424 2.55452 2.65065 2.57542 2.57082 2.79940 2.77016 2.69167 2.69023 2.73172 2.66108 2.65206 2.06683 2.65600 2.07120 2.66706 2.06852 2.67229 2.66830 2.06526 2.06528 2.69935 2.06767 2.07036 1.87523 2.20483 2.20310 1.84092 2.00864 2.16574 2.05905 2.05840 1.95364 2.16244 2.16710 2.06297 2.13905 2.08117 1.83289 2.34326 2.10703 2.20328 1.92210 2.15781 2.10540 2.06038 2.11740 2.10619 2.11379 2.06320 2.01338 2.14677 2.12303 2.08122 2.07467 2.12729 2.07382 2.12449 2.08488 2.07249 2.12721 2.08348 2.10370 2.10211 2.07738 2.17582 2.01807 2.08930 0.00139 3.14128 3.13663 -0.00667 -0.00107 -3.13941 -3.13632 0.00853 -0.00106 -3.14094 3.14130 0.00035 -3.14018 0.00069 0.00040 -3.14150 -0.00031 3.14113 -3.14109 0.00035 -3.12887 0.01271 0.01081 -3.13079 3.14071 -0.00080 -0.00087 3.14080 -3.14083 0.00214 0.00076 -3.13946 0.00047 -3.14050 3.13935 -0.00161 3.13926 -0.00250 0.00132 -3.14044 0.00026 -3.14109 -3.14141 0.00043 -0.00003 -3.14144 3.14022 -0.00119 -0.00031 3.14147 3.14145 0.00004 -3.14127 0.00008 0.00048 -3.14135 3.14116 -0.00062 -0.00060 3.14081 -0.00059 3.14132 3.14082 -0.00046</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="136">0.00005 0.00005 0.00006 -0.00010 -0.00001 -0.00009 0.00009 -0.00013 -0.00002 0.00010 0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00006 -0.00001 -0.00002 0.00000 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00006 -0.00004 0.00006 -0.00003 -0.00003 0.00007 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00006 0.00002 -0.00001 -0.00005 -0.00008 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="136">0.00040 0.00038 0.00019 0.00010 -0.00002 -0.00004 0.00044 -0.00014 -0.00007 0.00020 0.00010 -0.00015 0.00031 0.00014 -0.00002 -0.00001 0.00005 -0.00019 -0.00007 -0.00004 0.00001 -0.00001 0.00005 0.00000 0.00001 0.00013 0.00003 0.00000 0.00001 -0.00038 0.00038 -0.00019 0.00006 -0.00015 0.00006 0.00008 0.00016 -0.00015 0.00000 -0.00004 -0.00012 0.00016 -0.00008 0.00013 -0.00005 -0.00012 0.00010 0.00002 -0.00007 0.00006 0.00000 0.00001 -0.00051 0.00049 0.00001 0.00003 -0.00005 -0.00021 -0.00023 0.00044 -0.00021 0.00052 -0.00031 -0.00033 0.00066 -0.00033 0.00002 0.00019 -0.00021 -0.00006 0.00020 -0.00014 -0.00050 0.00017 0.00394 0.00461 0.00020 -0.00065 -0.00423 -0.00508 0.00057 -0.00010 0.00014 -0.00044 -0.00054 0.00012 -0.00035 -0.00017 0.00019 0.00022 -0.00043 -0.00039 0.00096 0.00024 0.00172 0.00099 -0.00038 -0.00034 0.00032 0.00037 0.00056 0.00057 -0.00017 -0.00016 0.00014 -0.00042 0.00085 0.00028 0.00051 0.00053 -0.00044 -0.00042 -0.00043 -0.00007 -0.00047 -0.00011 0.00013 -0.00031 0.00011 -0.00032 0.00023 0.00017 0.00020 0.00015 0.00042 0.00008 0.00039 0.00004 -0.00027 0.00015 -0.00024 0.00018 0.00018 -0.00001 0.00024 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="136">-0.00012 -0.00013 0.00000 -0.00018 0.00001 -0.00011 -0.00002 -0.00013 0.00001 0.00001 0.00000 0.00000 -0.00009 -0.00010 0.00002 0.00008 -0.00004 -0.00002 0.00006 0.00000 0.00000 -0.00008 0.00009 -0.00001 -0.00003 -0.00006 -0.00002 0.00000 -0.00009 0.00012 -0.00001 0.00005 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00011 -0.00012 -0.00006 0.00005 0.00001 0.00016 -0.00005 -0.00011 0.00003 -0.00013 0.00010 0.00005 -0.00007 0.00003 -0.00006 0.00008 -0.00002 0.00005 -0.00004 -0.00001 0.00005 0.00002 -0.00008 -0.00002 0.00003 0.00000 0.00011 -0.00003 -0.00008 -0.00001 -0.00005 0.00006 -0.00005 -0.00004 0.00009 -0.00104 -0.00050 0.00198 0.00252 0.00129 -0.00001 -0.00172 -0.00303 0.00029 -0.00025 -0.00013 0.00056 0.00027 -0.00050 0.00020 0.00016 -0.00021 -0.00026 0.00001 -0.00004 -0.00168 -0.00080 -0.00108 -0.00020 0.00046 0.00050 -0.00039 -0.00035 -0.00065 -0.00038 0.00024 0.00051 -0.00117 -0.00051 -0.00008 0.00058 0.00117 0.00093 -0.00029 -0.00054 0.00055 -0.00013 0.00051 -0.00016 -0.00026 0.00038 -0.00052 0.00012 0.00001 -0.00023 0.00026 0.00002 -0.00064 0.00003 -0.00058 0.00008 0.00049 -0.00013 0.00043 -0.00019 0.00004 0.00008 0.00027 0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="136">0.00028 0.00026 0.00019 -0.00008 -0.00001 -0.00014 0.00041 -0.00026 -0.00006 0.00021 0.00010 -0.00016 0.00022 0.00005 0.00000 0.00007 0.00001 -0.00021 -0.00001 -0.00004 0.00001 -0.00009 0.00014 -0.00001 -0.00002 0.00007 0.00001 -0.00001 -0.00008 -0.00026 0.00036 -0.00014 0.00007 -0.00016 0.00010 0.00006 0.00017 -0.00005 -0.00012 -0.00009 -0.00007 0.00016 0.00008 0.00009 -0.00017 -0.00009 -0.00004 0.00013 -0.00002 -0.00001 0.00003 -0.00005 -0.00042 0.00047 0.00007 -0.00001 -0.00006 -0.00016 -0.00021 0.00036 -0.00024 0.00055 -0.00031 -0.00022 0.00062 -0.00041 0.00001 0.00014 -0.00014 -0.00011 0.00017 -0.00006 -0.00154 -0.00033 0.00592 0.00713 0.00149 -0.00066 -0.00596 -0.00811 0.00086 -0.00035 0.00002 0.00012 -0.00027 -0.00038 -0.00015 -0.00001 -0.00001 -0.00004 -0.00042 -0.00044 -0.00072 -0.00057 0.00064 0.00079 0.00009 0.00016 -0.00006 0.00001 -0.00009 0.00019 0.00007 0.00035 -0.00103 -0.00093 0.00076 0.00086 0.00168 0.00146 -0.00073 -0.00096 0.00012 -0.00020 0.00004 -0.00028 -0.00013 0.00007 -0.00040 -0.00020 0.00024 -0.00006 0.00046 0.00016 -0.00021 0.00010 -0.00019 0.00012 0.00022 0.00002 0.00019 0.00000 0.00022 0.00007 0.00051 0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="136">2.44081 2.44336 2.66638 2.63491 1.92424 2.55438 2.65106 2.57516 2.57076 2.79961 2.77026 2.69151 2.69045 2.73176 2.66108 2.65213 2.06684 2.65579 2.07119 2.66702 2.06853 2.67220 2.66844 2.06525 2.06526 2.69942 2.06768 2.07035 1.87515 2.20457 2.20346 1.84078 2.00871 2.16558 2.05915 2.05846 1.95381 2.16240 2.16698 2.06288 2.13898 2.08133 1.83298 2.34335 2.10686 2.20319 1.92206 2.15793 2.10538 2.06037 2.11743 2.10614 2.11337 2.06367 2.01345 2.14676 2.12297 2.08107 2.07446 2.12766 2.07358 2.12504 2.08456 2.07227 2.12784 2.08307 2.10371 2.10224 2.07723 2.17571 2.01824 2.08924 -0.00015 3.14094 -3.14064 0.00046 0.00042 -3.14007 3.14091 0.00042 -0.00020 -3.14129 3.14131 0.00047 -3.14044 0.00030 0.00025 -3.14151 -0.00032 3.14109 -3.14150 -0.00009 -3.12959 0.01215 0.01144 -3.13000 3.14080 -0.00064 -0.00094 3.14081 -3.14092 0.00234 0.00082 -3.13911 -0.00056 -3.14143 3.14011 -0.00075 3.14094 -0.00105 0.00059 -3.14140 0.00039 -3.14128 -3.14137 0.00015 -0.00016 -3.14137 3.13981 -0.00139 -0.00007 3.14141 -3.14127 0.00021 -3.14148 0.00019 0.00029 -3.14122 3.14137 -0.00060 -0.00040 3.14081 -0.00038 3.14139 3.14133 -0.00009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000127 0.000031 0.008755 0.000932</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.944729e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 3 4 4 5 5 6 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 6 7 9 19 7 10 10 18 14 8 11 12 10 13 15 20 16 21 17 22 15 16 23 24 18 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2915 1.2928 1.4109 1.3944 1.0183 1.3518 1.4027 1.3629 1.3604 1.4814 1.4659 1.4244 1.4236 1.4456 1.4082 1.4034 1.0937 1.4055 1.096 1.4113 1.0946 1.4141 1.412 1.0929 1.0929 1.4284 1.0942 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">7 7 9 7 10 1 1 2 3 3 4 7 7 11 3 3 10 4 4 5 8 8 15 8 8 16 9 9 17 6 6 15 11 11 14 12 12 14 13 13 18 5 5 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">9 19 19 10 18 2 14 14 4 8 8 11 12 12 10 13 13 5 9 9 15 20 20 16 21 21 17 22 22 15 16 16 14 23 23 14 24 24 18 25 25 17 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">107.4429 126.3275 126.2285 105.4767 115.0865 124.0878 117.9747 117.9375 111.9352 123.8989 124.1658 118.1996 122.5584 119.242 105.0171 134.2589 120.7237 126.2387 110.128 123.6333 120.6308 118.0508 121.3184 120.6759 121.1115 118.2125 115.3581 123.0011 121.6408 119.2453 118.8697 121.8849 118.8212 121.7242 119.4546 118.7451 121.8803 119.3746 120.5333 120.4419 119.0249 124.6651 115.6269 119.708</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">9 9 19 19 7 7 19 19 10 10 7 7 18 18 10 10 1 1 2 2 3 3 4 4 7 7 12 12 7 7 11 11 3 3 13 13 3 3 10 10 8 8 20 20 8 8 21 21 9 9 22 22 6 6 16 16 6 6 15 15 13 13 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">7 7 7 7 9 9 9 9 7 7 10 10 10 10 18 18 14 14 14 14 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">4 8 4 8 10 13 10 13 3 8 5 9 4 9 17 26 15 16 15 16 11 12 11 12 15 20 15 20 16 21 16 21 4 5 4 5 17 22 17 22 14 23 14 23 14 24 14 24 18 25 18 25 11 23 11 23 12 24 12 24 5 26 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">0.0795 179.9818 -180.2845 -0.3822 -0.0612 -179.8749 180.3023 0.4886 -0.0607 -179.9627 179.9829 0.0201 -179.9188 0.0393 0.0229 -179.9947 -0.0177 179.9732 -179.971 0.0199 -179.2712 0.7284 0.6193 -179.3811 179.9494 -0.0461 -0.0501 179.9544 -179.9561 0.1229 0.0434 -179.8776 0.0267 -179.9373 179.8715 -0.0925 179.8664 -0.1435 0.0757 -179.9342 0.0152 -179.9709 -179.9895 0.0244 -0.002 -179.9914 179.9212 -0.0682 -0.0178 179.9928 -180.0081 0.0025 -179.9816 0.0048 0.0277 -179.9858 179.975 -0.0353 -0.0343 179.9554 -0.0341 179.9842 179.9555</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.4722"
                                 y3="1.0217"
                                 z3="0.2979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.4423"
                                 y3="-1.0956"
                                 z3="-0.2809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.5436"
                                 y3="-1.0548"
                                 z3="0.2772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.5584"
                                 y3="1.0992"
                                 z3="-0.2888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.9700"
                                 y3="1.3697"
                                 z3="-0.3585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.8492"
                                 y3="-0.0277"
                                 z3="0.0064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.8022"
                                 y3="0.0582"
                                 z3="-0.0155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6408"
                                 y3="0.0363"
                                 z3="-0.0099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.8640"
                                 y3="-0.7074"
                                 z3="0.1863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.8447"
                                 y3="0.6370"
                                 z3="-0.1667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.3539"
                                 y3="1.1908"
                                 z3="0.3111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.3210"
                                 y3="-1.1394"
                                 z3="-0.3256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.0536"
                                 y3="-1.4036"
                                 z3="0.3696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4294"
                                 y3="-0.0062"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.7486"
                                 y3="1.1696"
                                 z3="0.3165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.7157"
                                 y3="-1.1607"
                                 z3="-0.3203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.2176"
                                 y3="-0.6646"
                                 z3="0.1763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.1191"
                                 y3="0.6774"
                                 z3="-0.1759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.1920"
                                 y3="-1.9690"
                                 z3="0.5304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.8426"
                                 y3="2.1169"
                                 z3="0.5631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.7955"
                                 y3="-2.0526"
                                 z3="-0.5934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.0765"
                                 y3="-2.4509"
                                 z3="0.6446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.2717"
                                 y3="2.0876"
                                 z3="0.5721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.2128"
                                 y3="-2.0935"
                                 z3="-0.5742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.1899"
                                 y3="-1.1305"
                                 z3="0.2992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.0228"
                                 y3="1.2617"
                                 z3="-0.3288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8N4O2/c17-16(18)9-5-3-8(4-6-9)11-14-10-2-1-7-13-12(10)15-11/h1-7,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,11,12,15,16,18,8,14,9,7,10,5,3,4,6,1,2/E:(3,4)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s3s4;s7;s3;s4s5s9;s8;s8;s9;s6;s11s14;s12s14;s13;s5s17;s3;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.195191 0.000000 7.316675 7.008276 0.000000 7.055463 7.336689 2.227171 0.000000 9.471384 9.730114 3.488514 2.427724 0.000000 1.254728 1.254878 6.480444 6.512633 8.936675 0.000000 6.355678 6.355743 1.368984 1.315375 3.445669 5.652095 0.000000 4.940464 4.940551 2.458562 2.458459 4.812375 4.208918 1.443177 0.000000 8.514369 8.328481 1.368359 2.279060 2.415448 7.745180 2.208594 3.588204 0.000000 8.338745 8.466954 2.179930 1.372263 1.356443 7.724499 2.128304 3.540358 1.390105 0.000000 4.121791 4.721557 3.665975 2.974855 5.368825 3.714123 2.457278 1.394426 4.627031 4.261834 0.000000 4.721395 4.121775 2.928559 3.647414 5.855881 3.714067 2.457313 1.394492 4.238265 4.531435 2.415844 0.000000 9.829959 9.523137 2.535803 3.594930 2.868503 9.015812 3.585633 4.924908 1.390482 2.431688 5.997949 5.425811 0.000000 2.306040 2.306072 5.089856 5.117029 7.534812 1.419973 4.232122 2.788945 6.335056 6.309210 2.415933 2.415801 7.621283 0.000000 2.727676 3.569879 4.834509 4.349896 6.755387 2.437665 3.735454 2.415311 5.919574 5.639339 1.394872 2.789591 7.272833 1.394847 0.000000 3.569781 2.727662 4.302308 4.834881 7.148634 2.437672 3.735538 2.415443 5.620959 5.845799 2.789752 1.394873 6.808699 1.394779 2.415967 0.000000 10.822671 10.678402 3.696040 4.088649 2.445586 10.088358 4.478279 5.903116 2.354010 2.728088 6.829736 6.575000 1.392258 8.673803 8.175836 7.964294 0.000000 10.607482 10.709702 3.998752 3.587373 1.353903 9.994869 4.364031 5.797846 2.671018 2.274777 6.511565 6.693135 2.400713 8.577612 7.898444 8.048823 1.390939 0.000000 7.308208 6.740547 1.011679 3.196747 4.433322 6.367049 2.135296 2.769893 2.122645 3.163637 4.063746 2.781392 2.921350 5.048791 5.042310 4.080093 4.246446 4.787944 0.000000 4.764765 5.673600 3.979368 2.743401 4.956690 4.578435 2.697849 2.167475 4.675204 4.039665 1.087471 3.409127 6.033584 3.393399 2.142668 3.877056 6.679250 6.177390 4.564564 0.000000 5.667209 4.754604 2.687924 3.945563 5.871738 4.570827 2.709629 2.174375 3.976108 4.546106 3.413147 1.087107 4.986215 3.387975 3.876221 2.134769 6.219032 6.527611 2.284748 4.327175 0.000000 10.166456 9.659241 2.915418 4.451435 3.951523 9.270778 4.177602 5.372844 2.172553 3.422085 6.546942 5.638646 1.083045 7.920192 7.732895 6.980661 2.170779 3.398014 2.926706 6.713344 5.042586 0.000000 2.460392 3.946122 5.757496 5.004793 7.336458 2.698707 4.589161 3.386472 6.753346 6.329330 2.133150 3.876161 8.117235 2.176037 1.087055 3.414230 8.933055 8.541293 6.031779 2.429293 4.962984 8.637088 0.000000 3.945874 2.460183 4.942380 5.747968 7.977023 2.698598 4.589355 3.386690 6.279103 6.656951 3.876325 2.133311 7.359843 2.175885 3.414184 1.087055 8.583510 8.789601 4.542896 4.963745 2.417722 7.399129 4.335789 0.000000 11.859028 11.646708 4.646969 5.173790 3.407569 11.097911 5.526242 6.936528 3.354604 3.812018 7.892876 7.536848 2.154836 9.689374 9.229710 8.927172 1.085143 2.154260 5.073021 7.750568 7.102311 2.515793 9.997626 9.492153 0.000000 11.514572 11.705028 5.079039 4.467536 2.055854 10.953323 5.366678 6.782836 3.757752 3.242969 7.404742 7.726363 3.386641 9.542555 8.795587 9.068047 2.148047 1.086949 5.874715 6.975713 7.585764 4.303370 9.374511 9.829237 2.478896 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0006156 0.1625549 0.1518714</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="196">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="196">1.13268 0.85888 0.98590 0.92184 1.26244 1.01960 1.03759 0.38009 0.24694 0.35199 1.13267 0.85889 0.98535 0.92125 1.27347 1.00739 1.04002 0.38740 0.24163 0.35392 1.15908 0.83107 0.83082 0.71616 0.99244 1.02045 1.14460 0.12162 0.18093 0.43016 1.15972 0.83026 0.88769 0.74351 0.93792 1.11245 0.89817 -0.10005 0.23287 0.26342 1.15979 0.83026 0.89602 0.74329 0.92783 1.14584 0.84396 -0.14978 0.27699 0.26573 1.15952 0.83051 0.89790 0.58130 1.02881 0.96318 0.98123 0.17210 0.06275 0.28822 1.17427 0.81390 0.77661 0.28334 0.94285 0.83292 0.83504 -0.09803 0.17437 0.20411 1.17429 0.81377 0.76148 0.42648 0.92095 0.93748 0.78398 -0.08029 -0.29241 0.16017 1.17420 0.81398 0.76321 0.25480 0.86386 0.93930 0.85207 -0.11609 -0.01015 0.18521 1.17421 0.81395 0.77105 0.34852 0.89180 0.89973 0.84552 -0.04929 0.29892 0.22267 1.17434 0.81395 0.75375 0.57214 0.93108 0.93965 0.76133 0.06267 0.15048 0.20635 1.17432 0.81397 0.74878 0.55630 0.93162 0.92613 0.78553 0.08929 0.12385 0.22906 1.17431 0.81410 0.74974 0.53139 0.91551 0.94284 0.78709 0.02938 0.17426 0.22690 1.17428 0.81396 0.77079 0.30190 0.80212 0.96164 0.86123 -0.05896 -0.19314 0.18214 1.17435 0.81399 0.75516 0.56017 0.94326 0.93554 0.75110 0.10052 0.13359 0.20505 1.17435 0.81399 0.75451 0.55506 0.93772 0.93796 0.75512 0.10925 0.14376 0.20191 1.17435 0.81411 0.75716 0.49203 0.94213 0.91803 0.77903 0.07703 -0.03568 0.22226 1.17437 0.81413 0.76700 0.48911 0.91694 0.91801 0.77303 0.15548 0.16344 0.21952 0.49277 0.18533 0.51193 0.20025 0.51979 0.24189 0.51841 0.23233 0.50973 0.19582 0.51046 0.19912 0.51645 0.24211 0.52028 0.22803</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.9762 -5.6160 1.6413</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6809</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.0787 -98.2130 -103.9173</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.2474 3.8318 1.2565</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.0090 11.8566 6.1524 -15.2474 3.8318 1.2565</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">335.5589 -25.6792 -1.6462 -6.3418 -36.4200 10.0528 -15.3230 0.6025 9.6730 -0.1092</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8533.6123 -668.1485 -153.0803 -148.0993 39.0127 -79.6137 7.6263 -6.2249 -0.9984 -1456.7940 -1330.1996 -146.4590 -35.1170 24.3359 2.8022</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.536086"
                                 y3="1.211924"
                                 z3="0.012718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.586168"
                                 y3="-1.069251"
                                 z3="-0.055352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.603039"
                                 y3="-1.186206"
                                 z3="0.016598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.545122"
                                 y3="1.100857"
                                 z3="0.110713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.984461"
                                 y3="1.465256"
                                 z3="0.153085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.955546"
                                 y3="0.058598"
                                 z3="-0.014211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.80082"
                                 y3="-0.026259"
                                 z3="0.056201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.664855"
                                 y3="-0.044845"
                                 z3="0.037935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.934884"
                                 y3="-0.774621"
                                 z3="0.049504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.879545"
                                 y3="0.668684"
                                 z3="0.108285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.354199"
                                 y3="1.201275"
                                 z3="0.066553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.415214"
                                 y3="-1.253815"
                                 z3="-0.006991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.172017"
                                 y3="-1.447092"
                                 z3="0.033346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.474653"
                                 y3="0.025466"
                                 z3="0.004248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.756888"
                                 y3="1.243031"
                                 z3="0.049772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.82032"
                                 y3="-1.225453"
                                 z3="-0.024058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.312131"
                                 y3="-0.616491"
                                 z3="0.079724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.173257"
                                 y3="0.803986"
                                 z3="0.137972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.271202"
                                 y3="-2.148084"
                                 z3="-0.022654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.758533"
                                 y3="2.117884"
                                 z3="0.101707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.916369"
                                 y3="-2.229522"
                                 z3="-0.027887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.257361"
                                 y3="-2.537441"
                                 z3="-0.011712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.303953"
                                 y3="2.188911"
                                 z3="0.070717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.41576"
                                 y3="-2.141262"
                                 z3="-0.058294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.315909"
                                 y3="-1.051865"
                                 z3="0.07139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.067497"
                                 y3="1.435937"
                                 z3="0.17379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8N4O2/c17-16(18)9-5-3-8(4-6-9)11-14-10-2-1-7-13-12(10)15-11/h1-7,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,11,12,15,16,18,8,14,9,7,10,5,3,4,6,1,2/E:(3,4)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s3s4;s7;s3;s4s5s9;s8;s8;s9;s6;s11s14;s12s14;s13;s5s17;s3;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.282739 0.000000 7.531145 7.190518 0.000000 7.082756 7.456020 2.289731 0.000000 9.524951 9.902732 3.566517 2.466770 0.000000 1.291477 1.292834 6.675742 6.584877 9.051542 0.000000 6.456885 6.472549 1.410886 1.351794 3.517040 5.757423 0.000000 5.030804 5.027666 2.538997 2.490367 4.889765 4.292255 1.465907 0.000000 8.700865 8.526789 1.394380 2.335081 2.475760 7.934558 2.261486 3.672987 0.000000 8.433687 8.643812 2.253551 1.402663 1.362854 7.859763 2.192431 3.616192 1.445562 0.000000 4.182247 4.804135 3.801029 2.901395 5.345883 3.779145 2.480132 1.424370 4.722361 4.267316 0.000000 4.802274 4.175315 3.019103 3.784432 6.047765 3.775769 2.534107 1.423610 4.376777 4.706830 2.456950 0.000000 10.065686 9.765900 2.582244 3.660410 2.920836 9.251042 3.658449 5.036035 1.408181 2.480444 6.128133 5.590719 0.000000 2.378499 2.379171 5.220274 5.134778 7.598258 1.481379 4.276102 2.810879 6.459439 6.387518 2.425435 2.424454 7.787222 0.000000 2.779619 3.655478 4.991118 4.304790 6.745802 2.498214 3.777357 2.456698 6.038807 5.665922 1.403411 2.835057 7.432816 1.414115 0.000000 3.649321 2.770432 4.423720 4.948430 7.319586 2.491601 3.815385 2.458395 5.773304 6.007806 2.836676 1.405495 6.996084 1.412003 2.470402 0.000000 11.001427 10.908536 3.753121 4.140121 2.470173 10.290275 4.549818 6.004406 2.382692 2.751356 6.909732 6.758023 1.411350 8.810526 8.280566 8.155879 0.000000 10.717841 10.922985 4.089260 3.640362 1.360420 10.157333 4.451314 5.900345 2.740463 2.297890 6.539925 6.903876 2.465923 8.683911 7.942779 8.248766 1.428437 0.000000 7.591447 6.941792 1.018266 3.263194 4.522044 6.606202 2.174768 2.859301 2.158575 3.246243 4.256629 2.831394 2.984837 5.219979 5.265967 4.194258 4.322657 4.895564 0.000000 4.863506 5.786929 4.062176 2.518184 4.787959 4.676432 2.651604 2.165696 4.691550 3.916100 1.093720 3.436772 6.084739 3.430017 2.182083 3.929972 6.658096 6.075671 4.725862 0.000000 5.760814 4.811861 2.727253 4.143619 6.140218 4.642266 2.794670 2.200092 4.117630 4.777772 3.459911 1.096032 5.148555 3.410399 3.930924 2.152486 6.434879 6.805382 2.189093 4.352200 0.000000 10.486655 9.952515 2.978601 4.539653 4.015373 9.571682 4.272976 5.517583 2.204592 3.491707 6.743422 5.815998 1.094613 8.145723 7.968403 7.198266 2.193388 3.467911 3.011456 6.844276 5.182911 0.000000 2.437270 3.979952 5.955914 4.969808 7.324714 2.696889 4.664371 3.457684 6.906958 6.367743 2.185631 3.927561 8.313365 2.171186 1.092890 3.449749 9.061305 8.589856 6.304783 2.546599 5.023229 8.917324 0.000000 3.967956 2.420720 5.109412 5.928765 8.234982 2.685566 4.718675 3.460015 6.496923 6.895971 3.929145 2.189150 7.620015 2.168431 3.449526 1.092899 8.861154 9.082082 4.687103 5.022627 2.501134 7.683484 4.333537 0.000000 12.066398 11.902765 4.715103 5.234135 3.431941 11.326349 5.609662 7.053105 3.392444 3.843208 7.994199 7.734158 2.180350 9.849887 9.358561 9.138377 1.094163 2.180429 5.163295 7.752159 7.328205 2.539973 10.151078 9.793314 0.000000 11.606862 11.922096 5.179935 4.535210 2.083345 11.110351 5.467150 6.894617 3.836050 3.279635 7.426179 7.953516 3.453176 9.647321 8.827364 9.279840 2.189038 1.095587 5.990679 6.860389 7.889908 4.370210 9.402216 10.138165 2.502269 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9073646 0.1577060 0.1456631</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 186 187 187 187 187 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 40872 LenC2= 6571 LenP2D= 22075.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 196 RedAO= T EigKep= 5.05D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-830.039303427763</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.050838560087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011535132323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-823.277678525393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.773160034693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.933523037789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.655844512395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.198355245958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.735167791830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.359443649157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.161088403199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.366081595822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006637946665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.382393987970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016312392148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.386461829103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004067841132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.388739837373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002278008270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.388857351595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117514222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.388887538704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030187109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.388900474475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012935771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.388904745601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004271126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.388908562896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003817295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.388825210091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000083352804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.388825034629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000175462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.388825420004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000385375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.388825439488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.388825459447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.388825473821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.388825474370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.388825474375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.388825474408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-830.388825474</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.280700997721e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.261390595478e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.440542179566e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=190329261.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136202 IEndB=      136202 NGot=   402653184 MDV=   216146512</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146512 LenY=   216107655</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.95780091e+00 -2.20950662e+00 6.45721837e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019035725 0.046269998 0.012858144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018024458 -0.047572248 -0.012753473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002713479 -0.034967292 0.006576907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005270136 0.035888201 -0.006323001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002824794 0.005536647 -0.001733497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003569660 0.000231490 -0.000072238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024129375 -0.001345213 0.001536693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011546487 0.000803776 -0.000248726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006904780 -0.028300598 0.006544571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023731883 0.036142806 -0.009536973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007900552 0.013258888 0.001901513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010205833 -0.010792035 -0.000224049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109790 -0.011923625 0.003558117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024012184 0.000041983 -0.000203938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002875620 0.017835197 0.004595469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002042201 -0.019044851 -0.004747315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005812927 -0.018823638 0.005016637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007674053 0.029802555 -0.007732381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003822006 -0.004620543 0.002443454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005664742 0.001400155 -0.000419258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003851309 -0.003390968 -0.002549432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000744162 -0.007835585 0.002046250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007111830 0.000481012 0.000321143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007509204 -0.000623561 -0.000397438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005671069 -0.001284670 0.000249265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006045837 0.002832120 -0.000706443</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047572248</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014045718</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-830.409982246551</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410132182172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149935622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410132559670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000377498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410156729381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024169711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410147680398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009048984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410157033101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009352703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410157448527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000415426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410157490105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410157496201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410157496753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410157496911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410157496898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-830.410157497</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.266707674299e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.217039442802e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.419337329198e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=190329261.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136202 IEndB=      136202 NGot=   402653184 MDV=   216146512</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146512 LenY=   216107655</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.266707674299D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2102.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 13:20:40 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N N N C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.197937 -0.201991 -0.427316 0.034041 0.060060 0.034479 0.060619 0.394105 0.279622 -0.217080 -0.365741 -0.378857 -0.345531 0.384044 -0.372734 -0.383638 -0.140435 -0.391027 0.321902 0.287817 0.238318 0.249268 0.294448 0.290423 0.241445 0.251697</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">1.13277 0.85882 0.99192 0.93105 1.27898 0.96725 1.03812 0.40108 0.23389 0.36998 1.13276 0.85882 0.99130 0.93065 1.26034 0.98435 1.04064 0.39322 0.24535 0.37241 1.15913 0.83108 0.82647 0.74276 0.97409 0.99747 1.15030 0.13181 0.17735 0.46030 1.15982 0.83018 0.89077 0.77880 0.92772 1.10318 0.87307 -0.06215 0.23307 0.28408 1.15979 0.83028 0.89462 0.74997 0.92350 1.16546 0.82392 -0.14456 0.27879 0.27014 1.15966 0.83047 0.89474 0.64507 1.00500 0.94153 0.96211 0.17712 0.04381 0.31359 1.17439 0.81396 0.77415 0.32245 0.92214 0.81188 0.82280 -0.10307 0.17555 0.21319 1.17436 0.81383 0.75689 0.47885 0.90071 0.93513 0.76988 -0.07954 -0.35792 0.21043 1.17431 0.81404 0.76138 0.30404 0.85232 0.92241 0.82805 -0.12964 -0.02912 0.20770 1.17431 0.81402 0.76897 0.38799 0.87748 0.88199 0.82909 -0.04262 0.29247 0.22094 1.17438 0.81397 0.75403 0.58678 0.92968 0.94534 0.73630 0.04712 0.14586 0.21100 1.17435 0.81401 0.74816 0.56422 0.92151 0.92679 0.77175 0.07932 0.08867 0.25194 1.17436 0.81414 0.74944 0.54466 0.90190 0.94736 0.77327 0.02588 0.16012 0.23683 1.17440 0.81398 0.76956 0.36246 0.77267 0.95827 0.83891 -0.06898 -0.22672 0.22321 1.17438 0.81400 0.75374 0.58079 0.93547 0.94355 0.73603 0.09017 0.11955 0.21550 1.17438 0.81402 0.75405 0.57067 0.93281 0.94181 0.74079 0.10794 0.12837 0.21102 1.17441 0.81415 0.75722 0.51404 0.93484 0.91187 0.75931 0.08356 -0.05611 0.24762 1.17443 0.81416 0.76731 0.50572 0.90551 0.91681 0.75705 0.14469 0.15746 0.22745 0.49008 0.19196 0.50707 0.19512 0.51745 0.27469 0.51280 0.24130 0.50586 0.20308 0.50622 0.20543 0.51273 0.25401 0.51539 0.23716</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N N N C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.203841 -0.209834 -0.450766 -0.018542 0.048086 0.026896 0.072550 0.397388 0.294503 -0.204637 -0.344461 -0.340724 -0.327958 0.382226 -0.363182 -0.375851 -0.140911 -0.370589 0.317961 0.297807 0.207859 0.245902 0.291060 0.288347 0.233261 0.247450</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.15327633e+00 -2.30085107e+00 -6.67225560e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.4731 -5.8482 -0.1696</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0115</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-126.0843 -97.3848 -105.6174</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.0811 -0.6245 -0.1861</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.3888 12.3107 4.0781 -14.0811 -0.6245 -0.1861</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">360.8977 -34.3125 -14.5007 -2.2924 -40.8130 -2.7143 -15.4554 2.9532 -6.0391 -0.6621</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8782.7633 -726.4755 -111.4563 -90.5847 -45.1195 -72.4699 -11.4197 -48.5130 -12.3706 -1507.2918 -1381.1182 -160.9272 -6.7651 -20.4883 13.1016</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-830.4101575</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.552E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.528E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.1847045,9.1527217,3.0319828,-10.4689729,-0.4642823,-0.1383292</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H8N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.1532763 -2.3008511 -0.0667226</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.53608564"
                        y3="1.21192367"
                        z3="0.01271813">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000034838 0.000038018 -0.000035581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000032158 -0.000032772 -0.000040977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000149106 -0.000062480 0.000331536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000163396 -0.000021663 0.000003828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000100537 -0.000092943 -0.000007879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000029070 -0.000006248 0.000111030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000061001 0.000110405 -0.000086686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000022098 0.000054177 0.000017619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000142442 -0.000022890 -0.000191727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000230169 0.000025666 0.000001515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000034087 -0.000037824 0.000022340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000108494 -0.000035689 0.000006607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008527 0.000043167 0.000072592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000161264 0.000050663 -0.000018969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000027058 0.000043465 -0.000018117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000080879 -0.000096416 -0.000011921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012964 -0.000021951 -0.000004432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001072 0.000023346 0.000008600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016199 0.000021418 -0.000146060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012674 -0.000010020 -0.000003411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000020737 0.000020049 -0.000015160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004192 0.000000016 -0.000003146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000033990 -0.000027388 0.000001917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000037357 0.000035181 0.000000992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001507 0.000008956 0.000007967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001602 -0.000006244 -0.000002480</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.58616793"
                        y3="-1.06925088"
                        z3="-0.05535228"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.6030393"
                        y3="-1.1862059"
                        z3="0.01659831"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.54512194"
                        y3="1.10085706"
                        z3="0.11071276"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.98446094"
                        y3="1.46525558"
                        z3="0.15308526"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.95554646"
                        y3="0.05859772"
                        z3="-0.01421062"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.80082035"
                        y3="-0.02625938"
                        z3="0.05620069"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66485534"
                        y3="-0.04484508"
                        z3="0.03793541"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.93488418"
                        y3="-0.77462146"
                        z3="0.04950444"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.87954513"
                        y3="0.66868397"
                        z3="0.10828493"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.35419887"
                        y3="1.20127526"
                        z3="0.06655305"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.41521436"
                        y3="-1.25381538"
                        z3="-0.00699067"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.17201668"
                        y3="-1.44709162"
                        z3="0.03334645"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.47465307"
                        y3="0.02546646"
                        z3="0.00424769"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.756888"
                        y3="1.24303078"
                        z3="0.04977194"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.82031984"
                        y3="-1.2254531"
                        z3="-0.02405751"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.31213064"
                        y3="-0.61649079"
                        z3="0.07972361"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.17325661"
                        y3="0.80398553"
                        z3="0.13797211"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.2712019"
                        y3="-2.14808378"
                        z3="-0.02265426"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.75853311"
                        y3="2.11788367"
                        z3="0.1017075"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.91636926"
                        y3="-2.22952231"
                        z3="-0.02788706"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.25736116"
                        y3="-2.53744149"
                        z3="-0.01171167"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.30395285"
                        y3="2.18891136"
                        z3="0.07071667"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.41576047"
                        y3="-2.14126182"
                        z3="-0.05829449"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.31590944"
                        y3="-1.05186484"
                        z3="0.0713897"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.06749692"
                        y3="1.43593676"
                        z3="0.17378992"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15399999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8N4O2/c17-16(18)9-5-3-8(4-6-9)11-14-10-2-1-7-13-12(10)15-11/h1-7,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,11,12,15,16,18,8,14,9,7,10,5,3,4,6,1,2/E:(3,4)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s3s4;s7;s3;s4s5s9;s8;s8;s9;s6;s11s14;s12s14;s13;s5s17;s3;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2155</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000152026</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H8N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.53609"
                        y3="1.21192"
                        z3="0.01272"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.58617"
                        y3="-1.06925"
                        z3="-0.05535"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.60304"
                        y3="-1.18621"
                        z3="0.0166"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.54512"
                        y3="1.10086"
                        z3="0.11071"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.98446"
                        y3="1.46526"
                        z3="0.15309"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.95555"
                        y3="0.0586"
                        z3="-0.01421"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.80082"
                        y3="-0.02626"
                        z3="0.0562"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66486"
                        y3="-0.04485"
                        z3="0.03794"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.93488"
                        y3="-0.77462"
                        z3="0.0495"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.87955"
                        y3="0.66868"
                        z3="0.10829"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.3542"
                        y3="1.20128"
                        z3="0.06655"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.41521"
                        y3="-1.25382"
                        z3="-0.00699"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.17202"
                        y3="-1.44709"
                        z3="0.03335"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.47465"
                        y3="0.02547"
                        z3="0.00425"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.75689"
                        y3="1.24303"
                        z3="0.04977"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.82032"
                        y3="-1.22545"
                        z3="-0.02406"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.31213"
                        y3="-0.61649"
                        z3="0.07972"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.17326"
                        y3="0.80399"
                        z3="0.13797"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.2712"
                        y3="-2.14808"
                        z3="-0.02265"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.75853"
                        y3="2.11788"
                        z3="0.10171"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.91637"
                        y3="-2.22952"
                        z3="-0.02789"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.25736"
                        y3="-2.53744"
                        z3="-0.01171"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.30395"
                        y3="2.18891"
                        z3="0.07072"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.41576"
                        y3="-2.14126"
                        z3="-0.05829"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.31591"
                        y3="-1.05187"
                        z3="0.07139"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.0675"
                        y3="1.43594"
                        z3="0.17379"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <formula concise="C 12 H 8 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15399999999988</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8N4O2/c17-16(18)9-5-3-8(4-6-9)11-14-10-2-1-7-13-12(10)15-11/h1-7,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,11,12,15,16,18,8,14,9,7,10,5,3,4,6,1,2/E:(3,4)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s3s4;s7;s3;s4s5s9;s8;s8;s9;s6;s11s14;s12s14;s13;s5s17;s3;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31512.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000152026-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000152026</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000333 0.000074 0.032401 0.009199</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.118699e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1140.6211420588</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.536086"
                                 y3="1.211924"
                                 z3="0.012718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.586168"
                                 y3="-1.069251"
                                 z3="-0.055352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.603039"
                                 y3="-1.186206"
                                 z3="0.016598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.545122"
                                 y3="1.100857"
                                 z3="0.110713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.984461"
                                 y3="1.465256"
                                 z3="0.153085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.955546"
                                 y3="0.058598"
                                 z3="-0.014211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.80082"
                                 y3="-0.026259"
                                 z3="0.056201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.664855"
                                 y3="-0.044845"
                                 z3="0.037935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.934884"
                                 y3="-0.774621"
                                 z3="0.049504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.879545"
                                 y3="0.668684"
                                 z3="0.108285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.354199"
                                 y3="1.201275"
                                 z3="0.066553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.415214"
                                 y3="-1.253815"
                                 z3="-0.006991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.172017"
                                 y3="-1.447092"
                                 z3="0.033346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.474653"
                                 y3="0.025466"
                                 z3="0.004248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.756888"
                                 y3="1.243031"
                                 z3="0.049772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.82032"
                                 y3="-1.225453"
                                 z3="-0.024058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.312131"
                                 y3="-0.616491"
                                 z3="0.079724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.173257"
                                 y3="0.803986"
                                 z3="0.137972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.271202"
                                 y3="-2.148084"
                                 z3="-0.022654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.758533"
                                 y3="2.117884"
                                 z3="0.101707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.916369"
                                 y3="-2.229522"
                                 z3="-0.027887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.257361"
                                 y3="-2.537441"
                                 z3="-0.011712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.303953"
                                 y3="2.188911"
                                 z3="0.070717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.41576"
                                 y3="-2.141262"
                                 z3="-0.058294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.315909"
                                 y3="-1.051865"
                                 z3="0.07139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.067497"
                                 y3="1.435937"
                                 z3="0.17379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8N4O2/c17-16(18)9-5-3-8(4-6-9)11-14-10-2-1-7-13-12(10)15-11/h1-7,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,11,12,15,16,18,8,14,9,7,10,5,3,4,6,1,2/E:(3,4)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s3s4;s7;s3;s4s5s9;s8;s8;s9;s6;s11s14;s12s14;s13;s5s17;s3;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.282740 0.000000 7.531145 7.190518 0.000000 7.082757 7.456021 2.289731 0.000000 9.524951 9.902733 3.566518 2.466771 0.000000 1.291477 1.292834 6.675741 6.584876 9.051541 0.000000 6.456885 6.472549 1.410887 1.351794 3.517040 5.757422 0.000000 5.030805 5.027667 2.538997 2.490367 4.889765 4.292255 1.465907 0.000000 8.700865 8.526789 1.394380 2.335081 2.475760 7.934557 2.261486 3.672986 0.000000 8.433688 8.643812 2.253551 1.402663 1.362855 7.859762 2.192432 3.616192 1.445561 0.000000 4.182247 4.804135 3.801028 2.901396 5.345883 3.779145 2.480132 1.424370 4.722360 4.267316 0.000000 4.802275 4.175316 3.019102 3.784432 6.047765 3.775769 2.534106 1.423610 4.376776 4.706830 2.456949 0.000000 10.065687 9.765900 2.582245 3.660411 2.920836 9.251042 3.658450 5.036035 1.408182 2.480445 6.128133 5.590718 0.000000 2.378500 2.379171 5.220274 5.134778 7.598258 1.481379 4.276101 2.810879 6.459439 6.387518 2.425435 2.424454 7.787223 0.000000 2.779619 3.655479 4.991118 4.304790 6.745802 2.498214 3.777357 2.456698 6.038807 5.665922 1.403411 2.835058 7.432816 1.414116 0.000000 3.649321 2.770432 4.423720 4.948431 7.319586 2.491601 3.815385 2.458395 5.773304 6.007806 2.836676 1.405496 6.996084 1.412003 2.470402 0.000000 11.001427 10.908536 3.753122 4.140121 2.470174 10.290275 4.549819 6.004406 2.382692 2.751357 6.909732 6.758023 1.411350 8.810527 8.280567 8.155879 0.000000 10.717842 10.922986 4.089261 3.640362 1.360420 10.157333 4.451314 5.900345 2.740464 2.297891 6.539925 6.903876 2.465924 8.683912 7.942779 8.248767 1.428438 0.000000 7.591447 6.941792 1.018266 3.263194 4.522044 6.606202 2.174769 2.859301 2.158575 3.246243 4.256629 2.831394 2.984837 5.219979 5.265968 4.194258 4.322657 4.895564 0.000000 4.863506 5.786930 4.062176 2.518184 4.787959 4.676432 2.651604 2.165696 4.691550 3.916100 1.093721 3.436772 6.084739 3.430017 2.182083 3.929973 6.658097 6.075671 4.725862 0.000000 5.760815 4.811861 2.727252 4.143618 6.140217 4.642266 2.794669 2.200092 4.117630 4.777772 3.459911 1.096032 5.148555 3.410399 3.930924 2.152487 6.434879 6.805382 2.189093 4.352200 0.000000 10.486655 9.952515 2.978601 4.539652 4.015372 9.571681 4.272976 5.517582 2.204592 3.491706 6.743421 5.815997 1.094612 8.145722 7.968402 7.198266 2.193388 3.467911 3.011455 6.844276 5.182910 0.000000 2.437270 3.979952 5.955914 4.969808 7.324714 2.696888 4.664370 3.457684 6.906957 6.367743 2.185631 3.927561 8.313365 2.171187 1.092890 3.449748 9.061306 8.589856 6.304783 2.546599 5.023229 8.917324 0.000000 3.967957 2.420720 5.109411 5.928765 8.234982 2.685567 4.718675 3.460015 6.496923 6.895971 3.929144 2.189150 7.620015 2.168430 3.449526 1.092898 8.861154 9.082082 4.687102 5.022627 2.501134 7.683483 4.333537 0.000000 12.066398 11.902764 4.715103 5.234135 3.431941 11.326348 5.609662 7.053104 3.392444 3.843208 7.994199 7.734157 2.180350 9.849886 9.358561 9.138376 1.094162 2.180429 5.163294 7.752158 7.328204 2.539973 10.151078 9.793313 0.000000 11.606863 11.922096 5.179935 4.535210 2.083345 11.110350 5.467150 6.894616 3.836050 3.279635 7.426179 7.953516 3.453176 9.647321 8.827364 9.279840 2.189038 1.095587 5.990680 6.860389 7.889908 4.370210 9.402216 10.138164 2.502270 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H8N4O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.452813"
                                 y3="-1.184179"
                                 z3="0.008994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.485707"
                                 y3="1.098286"
                                 z3="-0.004164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.704549"
                                 y3="1.15896"
                                 z3="0.005574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.629711"
                                 y3="-1.129505"
                                 z3="-0.008376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.066431"
                                 y3="-1.513372"
                                 z3="-0.008744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.863556"
                                 y3="-0.034988"
                                 z3="0.002089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.89373"
                                 y3="0.004358"
                                 z3="-0.002597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.571866"
                                 y3="0.034518"
                                 z3="-0.002486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.033402"
                                 y3="0.73654"
                                 z3="0.003119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.96738"
                                 y3="-0.707488"
                                 z3="-0.005296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.270629"
                                 y3="-1.206654"
                                 z3="0.004711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.313147"
                                 y3="1.249887"
                                 z3="-0.00925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.275524"
                                 y3="1.399909"
                                 z3="0.01027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.382333"
                                 y3="-0.013584"
                                 z3="0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.673704"
                                 y3="-1.23732"
                                 z3="0.006221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.718537"
                                 y3="1.232635"
                                 z3="-0.007956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.40952"
                                 y3="0.559701"
                                 z3="0.006867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.260145"
                                 y3="-0.860872"
                                 z3="-0.002818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.379868"
                                 y3="2.124075"
                                 z3="0.006861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.681835"
                                 y3="-2.128354"
                                 z3="0.009068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.806906"
                                 y3="2.221972"
                                 z3="-0.016885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.368927"
                                 y3="2.490503"
                                 z3="0.017798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.227924"
                                 y3="-2.179239"
                                 z3="0.012178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.3071"
                                 y3="2.1535"
                                 z3="-0.013199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.416533"
                                 y3="0.987593"
                                 z3="0.011791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.149733"
                                 y3="-1.500352"
                                 z3="-0.005619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8N4O2/c17-16(18)9-5-3-8(4-6-9)11-14-10-2-1-7-13-12(10)15-11/h1-7,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,11,12,15,16,18,8,14,9,7,10,5,3,4,6,1,2/E:(3,4)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s3s4;s7;s3;s4s5s9;s8;s8;s9;s6;s11s14;s12s14;s13;s5s17;s3;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9073643 0.1577060 0.1456631</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 40872 LenC2= 6571 LenP2D= 22075.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 196 RedAO= T EigKep= 5.05D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-830.050156358294</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.059706264465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009549906172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-823.273678097363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.786028167102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.892566972529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.618888875166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.151953887991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.740613084538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.382327353939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.230373465948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.387155233854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004827879915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.399288737374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012133503519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.407500032486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008211295112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.409827743200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002327710715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410024348831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196605631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410089589603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065240771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410119892079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030302476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410128617044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008724966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410133819236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005202191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410156071269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022252033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410155871967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000199302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410156346773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000474805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410156364677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410156412946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410156438013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410156438702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410156438767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.410156438740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-830.410156439</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.266707632164e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.217039343008e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.419337281295e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=190330757.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      137698 IEndB=      137698 NGot=  2818572288 MDV=  2632064120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2632064120 LenY=  2632025263</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571828 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=190201033.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 1.64D+03 3.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 6.51D+02 6.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.66D+00 1.20D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 1.73D-03 5.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 5.14D-07 7.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 7.92D-11 1.32D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 1.16D-14 9.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 412 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 204.40 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">392.537 0.121 159.397 0.042 -0.041 61.264</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">773.347 -12.671 438.490 -0.009 -0.284 91.789</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1243.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 13:22:30 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.80506 -18.80471 -14.21578 -14.08755 -14.01623 -14.01518 -10.00541 -9.98653 -9.98057 -9.97698 -9.96735 -9.95443 -9.95217 -9.95136 -9.95116 -9.94758 -9.94143 -9.93697 -1.11384 -0.97185 -0.95857 -0.88115 -0.83855 -0.82980 -0.76814 -0.75143 -0.72037 -0.70864 -0.66416 -0.61263 -0.60158 -0.59483 -0.57744 -0.55110 -0.52639 -0.50492 -0.49473 -0.47633 -0.47355 -0.45686 -0.44495 -0.43492 -0.43441 -0.42827 -0.41821 -0.41358 -0.39098 -0.37351 -0.37317 -0.36391 -0.34699 -0.34238 -0.31379 -0.28189 -0.27539 -0.26676 -0.26177 -0.25304 -0.24689 -0.24308 -0.23005 -0.21706</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.14803 -0.10003 -0.07676 -0.06246 -0.04537 0.00031 0.00932 0.05278 0.07829 0.07916 0.08277 0.08901 0.09812 0.11780 0.12558 0.12903 0.13591 0.14274 0.14730 0.15451 0.16126 0.18093 0.18247 0.19043 0.20319 0.21089 0.22252 0.22979 0.23672 0.24019 0.24849 0.25735 0.27681 0.28162 0.29182 0.29782 0.29874 0.30119 0.31028 0.31589 0.32269 0.32361 0.33369 0.34167 0.34486 0.35207 0.35608 0.36800 0.37083 0.37290 0.38600 0.38632 0.39411 0.40004 0.40423 0.40900 0.43669 0.45706 0.46654 0.46807 0.46901 0.47545 0.51351 0.52768 0.53165 0.53841 0.54602 0.55543 0.55739 0.57643 0.58413 0.61052 0.62074 0.62821 0.63146 0.64610 0.65789 0.66084 0.67143 0.67900 0.69178 0.70178 0.73238 0.76303 0.77921 0.79720 0.81545 0.82986 0.86470 0.88125 0.88537 0.89046 0.90756 0.93933 0.94519 0.97109 0.99048 0.99409 1.02548 1.04358 1.07653 1.10848 1.12394 1.14065 1.20314 1.21218 1.24035 1.33387 1.35803 1.36846 1.40618 1.43729 1.47059 1.53251 1.54200 1.73762 22.24145 22.39292 22.46025 22.48954 22.53559 22.55657 22.56784 22.59243 22.65640 22.68928 22.69416 22.74277 31.33747 31.45619 31.51417 31.56470 41.44412 41.54901</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N N N C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.203839 -0.209833 -0.450787 -0.018544 0.048073 0.026894 0.072562 0.397347 0.294503 -0.204620 -0.344445 -0.340714 -0.327970 0.382218 -0.363182 -0.375829 -0.140909 -0.370579 0.317962 0.297808 0.207863 0.245906 0.291060 0.288345 0.233258 0.247452</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O N N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.203839 -0.209833 -0.132824 -0.018544 0.048073 0.026894 0.072562 0.397347 0.294503 -0.204620 -0.046638 -0.132851 -0.082064 0.382218 -0.072122 -0.087484 0.092349 -0.123126</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.17041604e+00 2.28563829e+00 1.10563000e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.92536865e+02 1.20566364e-01 1.59397154e+02 4.18978656e-02 -4.06058636e-02 6.12644527e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.2169 -3.9498 -2.6869 -0.0007 -0.0007 -0.0001 29.6737 41.0583 68.3920</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">29.4266 41.0510 68.3712 79.0553 115.6966 217.6814 223.3883 234.7619 245.3654 341.3864 348.0774 407.4014 434.6094 448.4700 497.4238 501.2980 544.8519 579.1532 580.6077 596.6533 618.6627 630.9093 664.4791 685.8300 692.8116 754.3459 778.6434 785.5392 801.3980 802.5946 833.2097 883.5294 887.9184 918.9971 920.7196 967.6398 980.8644 1001.6884 1016.2082 1024.4341 1064.8729 1095.0483 1113.2816 1115.7530 1182.2338 1192.2206 1219.3517 1246.1159 1279.0682 1298.2815 1306.6652 1325.8742 1358.5095 1364.7133 1391.3792 1403.5674 1424.7165 1447.5740 1463.0922 1534.2050 1547.0470 1590.0534 1611.9123 1616.6417 3133.2594 3138.5291 3148.1070 3169.0726 3173.7926 3184.8692 3188.9921 3589.8385</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">5.6137 7.7723 6.5280 7.1803 7.1183 8.2322 10.3583 6.1866 4.4898 5.7329 5.6877 2.8405 4.1696 8.2856 3.7961 7.8895 5.0265 8.3571 2.0171 1.6555 7.4172 7.2602 4.6570 8.6337 5.0025 4.4248 8.5872 1.6828 3.3746 7.0895 1.4223 1.5167 7.1679 1.3711 8.1363 1.3700 1.3684 3.2289 1.3514 2.4149 3.0902 2.9659 1.5678 1.3653 1.5107 2.3203 4.4292 1.5816 4.4158 2.3118 1.6332 2.7688 5.6944 9.2695 2.1894 9.0718 3.6453 2.7434 2.4042 4.5591 7.1614 7.8582 6.2801 7.1799 1.0898 1.0883 1.0923 1.0900 1.0993 1.0945 1.0967 1.0812</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0029 0.0077 0.0180 0.0264 0.0561 0.2298 0.3046 0.2009 0.1593 0.3937 0.4060 0.2778 0.4640 0.9818 0.5534 1.1681 0.8792 1.6515 0.4006 0.3472 1.6726 1.7027 1.2115 2.3927 1.4147 1.4835 3.0675 0.6118 1.2769 2.6907 0.5818 0.6976 3.3296 0.6823 4.0638 0.7558 0.7757 1.9088 0.8222 1.4932 2.0646 2.0954 1.1449 1.0014 1.2440 1.9432 3.8800 1.4470 4.2564 2.2958 1.6429 2.8678 6.1919 10.1716 2.4973 10.5296 4.3596 3.3871 3.0322 6.3226 10.0985 11.7057 9.6140 11.0560 6.3037 6.3160 6.3783 6.4495 6.5239 6.5408 6.5713 8.2090</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">5.6083 1.3171 0.2565 3.2381 5.6710 4.7861 0.0189 0.7445 3.3910 0.7253 1.9442 0.2428 0.0211 5.2523 6.2643 1.0302 5.8524 0.2648 18.7051 60.8109 0.5824 0.3103 32.8217 4.8529 13.7607 0.0659 17.8998 68.2862 22.7229 17.4316 20.2395 46.8222 4.1679 0.0515 0.0175 1.7144 2.1557 1.5460 0.0028 1.4590 2.3681 32.8897 8.5359 18.6614 161.7681 14.1881 532.2430 11.4094 55.4218 29.8453 0.6222 44.1209 1.7338 69.2544 13.1088 18.7217 65.7092 20.2095 3.1984 14.9631 19.1813 2.6517 119.5445 29.9247 16.7057 12.1360 10.6833 0.8506 28.5941 1.1650 1.4412 25.8626</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">0.00 0.00 0.25 0.00 0.00 -0.16 0.00 0.00 0.14 0.00 0.00 -0.17 0.00 0.00 -0.20 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.19 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 -0.17 0.00 0.00 0.13 0.00 0.00 -0.08 0.00 0.00 0.32 0.00 0.00 0.20 0.00 0.00 -0.34 0.00 0.00 0.39 0.00 0.00 0.25 0.00 0.00 -0.29 0.00 0.00 0.22 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.31 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.15 0.00 0.00 -0.21 0.00 0.00 -0.23 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.23 0.00 0.00 -0.18 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 0.00 0.23 0.00 0.00 0.25 0.00 0.00 -0.23 0.00 0.00 -0.28 0.00 0.00 -0.19 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.35 0.00 0.00 0.38 0.00 0.00 0.35 0.00 -0.01 -0.33 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.39 0.00 0.01 0.43 0.00 0.00 -0.06 0.00 0.00 -0.33 0.00 0.00 0.35 0.00 -0.01 0.00 0.00 -0.01 0.06 -0.13 0.19 0.01 0.11 0.19 0.00 -0.09 -0.14 0.00 0.09 -0.15 0.00 0.14 0.08 0.00 -0.01 0.13 0.00 0.00 -0.20 0.00 0.00 -0.21 0.00 -0.06 -0.02 0.00 0.06 -0.03 0.00 -0.08 -0.16 -0.01 0.08 -0.16 0.01 -0.13 0.10 0.00 0.00 -0.02 0.00 -0.09 -0.07 -0.01 0.08 -0.06 0.00 -0.05 0.21 0.00 0.08 0.20 0.00 -0.17 -0.16 0.00 -0.15 -0.21 -0.01 0.13 -0.20 0.01 -0.24 0.11 0.00 -0.15 -0.03 -0.01 0.15 -0.02 0.01 -0.09 0.31 -0.01 0.14 0.28 0.00 0.00 0.00 0.16 0.00 0.00 0.15 0.00 0.00 0.22 0.00 0.00 0.21 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 -0.17 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.00 -0.25 0.00 0.00 -0.23 0.00 0.00 -0.21 0.00 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               <property>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,11,12,15,16,18,8,14,9,7,10,5,3,4,6,1,2/E:(3,4)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s3s4;s7;s3;s4s5s9;s8;s8;s9;s6;s11s14;s12s14;s13;s5s17;s3;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
